2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

C15H22ClN3S — CID 63342111

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3S/c1-15(2,14(17)20)19-8-6-18(7-9-19)11-12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,17,20)
InChIKeyXHWYZODHXFTLCI-UHFFFAOYSA-N
MW311.88 g/mol
LogP2.52
Rot. Bonds4

About 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 63342111) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
PubChem CID63342111
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3S/c1-15(2,14(17)20)19-8-6-18(7-9-19)11-12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,17,20)
InChIKeyXHWYZODHXFTLCI-UHFFFAOYSA-N
XLogP2.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 77012070
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342150
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342536
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide
CID 63342485
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (CID 63342111) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is XHWYZODHXFTLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-15(2,14(17)20)19-8-6-18(7-9-19)11-12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,17,20).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 311.88 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 63342111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).